Dear Gromacs user, I am not sure whether this is any potential bug. But I found that in gromacs4.6.3, hamiltonian replica exchange simulation is not working. The SAME simulation works perfectly fine in gromacs 4.5.4 But, when I try to run the simulation using gromacs4.6.3, I get following error: "The properties of the 10 systems are all the same, there is nothing to exchange For more information and tips for troubleshooting, please check the GROMACS"
Here is the details on the error: I have first defined A and B state by scaling the relevant parameter.. Then I have generated different tpr file by using mdp file which only differ by 'init-lambda' parameter: For example, I have 10 different mdp files: Free energy part of two of them are shown below: for hremd0.mdp, the relevant part for free energy part is ; Free energy control stuff free_energy = yes init-lambda = 0 delta_lambda = 0 for hremd1.mdp ; Free energy control stuff free_energy = yes init-lambda = .080 delta_lambda = 0 .. and so on.. The rest of mdp portions are same for all the mdp files... However, with gromacs4.5.4, the same simulation works without problem. I do not get the error that all the systems are identical. In both cases, I am using same system with OPLS forcefield.. The way I run the simulations is: mpirun -np 10 mdrun_463 -multi 10 -v -s hremd -replex 250 -c &>log_repl Any help will be appreciated. Sanku -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
